Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1357, 2026 (SCI-Expanded, Scopus)
In this study, a new O-methyl-(2,4-dimethoxyphenyl)dithiophosphonate ligand and its Ni(II) complex were synthesized using 2,4-bis(2,4-dimethoxyphenyl)-1,3-dithia-2,4-diphosphetane-2,4-disulfide (SAV-A2) as the precursor. The ligand was prepared via the alcoholysis of SAV-A2 with methanol, followed by stabilization with ammonia gas to afford the corresponding ammonium O-methyl-(2,4-dimethoxyphenyl)dithiophosphonate, which was subsequently used as the starting material for Ni(II) complex formation. Both the ligand and its Ni(II) complex were characterized by FT-IR, Raman, NMR (1H, 13C, 31P), ESI-MS spectroscopic techniques, and elemental analysis. Single-crystal X-ray diffraction analysis revealed that the Ni(II) complex adopts a slightly distorted trans-square-planar NiS4 coordination geometry. Hirshfeld surface and 2D fingerprint analyses indicated that weak C–H···O and C–H···S interactions contribute to the stabilization of the crystal packing. Density Functional Theory (DFT) calculations at the B3LYP/LANL2DZ level provided insights into the optimized geometry, electronic parameters, and molecular electrostatic potential (MEP) surface, showing close agreement with experimental observations. The photophysical features of the newly synthesized compounds were investigated using UV–Vis and fluorescence spectroscopy supported by quantum chemical analyses, addressing the limited number of studies on the photophysical properties of dithiophosphonate derivatives.